(2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate

• ChemBase ID: 311620
• Molecular Formular: C10H8FN3O3
• Molecular Mass: 237.1872232
• Monoisotopic Mass: 237.05496935
• SMILES: c1(c(non1)N)C(=O)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC(=O)c1nonc1N
• InChI: InChI=1S/C10H8FN3O3/c11-7-4-2-1-3-6(7)5-16-10(15)8-9(12)14-17-13-8/h1-4H,5H2,(H2,12,14)
• InChIKey: UGFSFYPYPCSAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• IUPAC Traditional name: (2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• Synonyms: 2-fluorobenzyl 4-amino-1,2,5-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 340828-48-0
• MDL Number: MFCD01210822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.234125
• LogD (pH = 7.4): 2.2341242
• Log P: 2.034125
• Molar Refractivity: 57.9248 cm^3
• Polarizability: 20.48975 Å^3
• Polar Surface Area: 91.24 Å^2